1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile

C23H23N3O4S3 — CID 19118794

About 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile

1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile (PubChem CID 19118794) has the molecular formula C23H23N3O4S3 and a molecular weight of 501.66 g/mol. Its IUPAC name is 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile
• PubChem CID: 19118794
• Molecular Formula: C23H23N3O4S3
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.09
• IUPAC Name: 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile
• SMILES: CCCCCCn1c(O)c(C(=O)CN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O
• InChI: InChI=1S/C23H23N3O4S3/c1-3-4-5-6-9-25-20(28)16(12-24)14(2)19(22(25)30)17(27)13-26-21(29)18(33-23(26)31)11-15-8-7-10-32-15/h7-8,10-11,30H,3-6,9,13H2,1-2H3/b18-11-
• InChIKey: UEICVQAFPRGILL-WQRHYEAKSA-N
• XLogP: 4.46
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile?

The IUPAC name of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile (CID 19118794) is 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile.

What is the SMILES notation for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile?

The canonical SMILES for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile is CCCCCCn1c(O)c(C(=O)CN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O.

What is the InChIKey of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile?

The InChIKey is UEICVQAFPRGILL-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H23N3O4S3/c1-3-4-5-6-9-25-20(28)16(12-24)14(2)19(22(25)30)17(27)13-26-21(29)18(33-23(26)31)11-15-8-7-10-32-15/h7-8,10-11,30H,3-6,9,13H2,1-2H3/b18-11-.

What are the key properties of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile?

1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile has a molecular weight of 501.66 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19118794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).